MMsINC Database Search


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MMsINC code: MMs01465852

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(c1cc(ccc1)C(=O)NC1CCCCC1)c1ccccc1

InChI:

InChI=1/C19H21NO2/c21-19(20-16-9-3-1-4-10-16)15-8-7-13-18(14-15)22-17-11-5-2-6-12-17/h2,5-8,11-14,16H,1,3-4,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9317 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.78486	SlogP: 4.5414	Reactive groups: 0

Topological Properties
Globularity: 0.0519262	Sterimol/B1: 2.40742	Sterimol/B2: 2.95961	Sterimol/B3: 4.20662
Sterimol/B4: 6.97415	Sterimol/L: 17.3711

Surface and Volume Properties
Accessible surface: 569.044	Positive charged surface: 364.026	Negative charged surface: 205.017	Volume: 304.5
Hydrophobic surface: 534.653	Hydrophilic surface: 34.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.